5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid

C12H9ClO4S — CID 46371008

IUPAC5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)c2ccccc2Cl)o1
InChIInChI=1S/C12H9ClO4S/c13-9-3-1-2-4-11(9)18(16)7-8-5-6-10(17-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyOTIFSWMXZXWQFC-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.94
Rot. Bonds4

About 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid

5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid (PubChem CID 46371008) has the molecular formula C12H9ClO4S and a molecular weight of 284.72 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
PubChem CID46371008
Molecular FormulaC12H9ClO4S
Molecular Weight284.72 g/mol
Exact Mass283.99
IUPAC Name5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CS(=O)c2ccccc2Cl)o1
InChIInChI=1S/C12H9ClO4S/c13-9-3-1-2-4-11(9)18(16)7-8-5-6-10(17-8)12(14)15/h1-6H,7H2,(H,14,15)
InChIKeyOTIFSWMXZXWQFC-UHFFFAOYSA-N
XLogP2.94
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[[(S)-(2-chlorophenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 92730218
N-[(4-chlorophenyl)methyl]-5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxamide
CID 22554587
5-[(5-carboxyfuran-2-yl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122768
5-[(2-chlorophenyl)sulfinylmethyl]-N-[2-(cyclohexen-1-yl)ethyl]furan-2-carboxamide
CID 22554607
[5-[(2-chlorophenyl)sulfinylmethyl]furan-2-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 22554569
5-[(2,4-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 61304332
5-[(3,5-dimethylphenyl)sulfinylmethyl]furan-2-carboxylic acid
CID 53212367
5-[(2,4-dichlorophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123122705
5-[[(S)-(4-methoxyphenyl)sulfinyl]methyl]furan-2-carboxylic acid
CID 51550617
5-[(2-chlorophenyl)methylsulfonylmethyl]furan-2-carboxylic acid
CID 4516597
5-[(4-bromophenyl)methylsulfinylmethyl]furan-2-carboxylic acid
CID 123106052
5-[2-carboxy-2-(2,6-dichlorophenyl)ethyl]furan-2-carboxylic acid
CID 82140494

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid (CID 46371008) is 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid is O=C(O)c1ccc(CS(=O)c2ccccc2Cl)o1.
What is the InChIKey of 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
The InChIKey is OTIFSWMXZXWQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClO4S/c13-9-3-1-2-4-11(9)18(16)7-8-5-6-10(17-8)12(14)15/h1-6H,7H2,(H,14,15).
What are the key properties of 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid?
5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid has a molecular weight of 284.72 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)sulfinylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 46371008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).